CAS STNext®

REAXYSFILESUB
USER GUIDE
Properties & Reactions

REAXYSFILESUB User Guide | 1

Searching Properties and Reactions in
REAXYSFILESUB on CAS STNext
Content
 Before you start – some important facts
 Overview of properties – content, etc.
 Handle property data with helpful search fields
 Overview of reactions – content, etc.
 Reactions - good to know Property Glossary

Summary
Three easy steps to retrieve property and reaction information:
 Combine results of a structure search or of a search with IDE fields
with required properties and/or reactions using FA.P and FA.RX, respectively
 DISPLAY QRD (default) Possibly check with DISPLAY ALL/IALL for further available
properties or reactions

REAXYSFILESUB User Guide | 2

Before you start - some important facts
REAXYSFILESUB contains a large number of properties and reactions - for many substances the numberof entries overall or for individual properties is high. The following are tips for better handling of displays.
There are two recommended display formats: QRD (query related display) ALL, IALL (identification of substance plus field availability list)
DISPLAY FULL is not ordinarily recommended.
Options exist for displaying all of the properties in each of five categories.
Note that there is no crossover option - properties and reactions cannot be transferred fromREAXYSFILESUB to REAXYSFILEBIB.
1. Strongly recommended for displaying properties and reactions: Query Related Display - QRD(default display format)
The QRD format should be used to see information pertinent to the conducted search without having toremember the field codes or display formats that might be associated with the data needed.

REAXYSFILESUB User Guide | 3

2. For an overview of available information – Use DISPLAY ALL or IALL (field names with labels)
Display includes Identification of substance plus field availability list, see first entry in list below:
 Field Code (e.g., DEN) for search and display
 Property name (e.g., Density of the Liquid) Number of entries (1) Category (e.g., PHYS) Availability of reactions lists number of reaction documents (there is no distinction between productand reactant).
ACCESSION NUMBER:
REAXYSFILESUREGISTRY NUMBER:CHEMICAL NAME:

38153

REAXYSFILESU ACCESSION NUMBER:

38153

29820-79-9
1,4-Bis03C; 3B2; -(2-quinolyl)vinyl03E; benzene;
1,4-di-03C; 3B2; -(2-quinolyl)vinyl03E; benzene;
2,2'-(1,4-phenylenedivinylene)bisquinoline;
1,4-bis-((i)trans-2-[2]quinolyl-vinyl)-benzene
SUBSTANCE DESCRIPTOR:
heterocyclic
COMP. MOL. FORMULA:
C28 H20 N2
LIN. STRUCTURE FORMULA: C28H20N2
INCHI KEY:
DJDHBLKJOAHWQU-HBKJEHTGSA-N
ALTERNATE INCHI KEY:
DJDHBLKJOAHWQU-HBKJEHTGBR
MOLECULAR WEIGHT:
384.48MARKUSH REF. COUNT:1REFERENCE COUNT:12ENTRY DATE:Entered STN: 14 Jul 2020
Last updated on STN: 1 Feb 2024>>structure image<<
PROPERTIES:DEN Density of the Liquid (1) (PHYS)MP Melting Point (3) (PHYS)
FLUS Fluorescence spectroscopy (14) (SPEC)
LUM Luminescence spectroscopy (1) (SPEC)NMR NMR spectroscopy (4) (SPEC)UVS UV/VIS spectroscopy (18) (SPEC)
CRYPH Crystal Phase (1) (STATE)CPD Crystal Property Description (5) (STATE)CSG Crystal Space Group (1) (STATE)
CSYS Crystal System (1) (STATE)POT Electrochemical Characteristics (2) (FURTHER)FINFO2 Further Information (8) (FURTHER)IDA Interatomic Distances and Angles (1) (FURTHER)
PSD Patent Specific Data (3) (FURTHER)LB Substance Label (3) (FURTHER)

REACTIONS:

RX.ID; RX.PAN; RX.RAN (2)REAXYSFILESUB User Guide | 4

3. Not ordinarily recommended: DISPLAY FULL (display of all available information)(Note that IFULL display format is not currently available)
IMPORTANT: D FULL displays can be very lengthy (> 10,000 entries overall) and might cause asystem error. Please check D ALL for the number of property/reaction data entries
before using this display format.
ANCN1205685
REAXYSFILESU
13,13'-dihydroxy-[14,14']biibogaminyl-18,18'-dicarboxylic acid dimethyl
ester
SDheterocyclicMF
C42 H52 N4 O6CMF
C42 H52 N4 O6
LSF
C42H52N4O6
INCHI KHWRBQXEKRQJSZ-FPDPKCOBSA-N
AINCHI KHWRBQXEKRQJSZ-FPDPKCOBBI
MW708.898
MARKREF.CNT 0
REC
1
ED

Entered STN: 13 Jul 2020
Last updated on STN: 19 Jan 2024>>structure image<<
PROPERTIESORP Optical Rotatory Power (1) (PHYS)
IR IR spectroscopy (1) (SPEC)MS Mass Spectrometry (1) (SPEC)NMR NMR spectroscopy (2) (SPEC)UVS UV/VIS spectroscopy (1) (SPEC)
LB Substance Label (1) (FURTHER)
Optical Rotatory Power (1)Value| Type| Wavelength | Ref(s)(ORP)| (.TYP)| (.W)| (REF)(deg)|| (nm)|============+============+============+============-43| [alpha]| 589| 1
1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
IR spectroscopy (1)Keyword| Ref(s)(.KW)| (REF)============+============
IR| 1
1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
Mass Spectrometry (1)Ref(s)(REF)============
1

REAXYSFILESUB User Guide | 5

1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
NMR spectroscopy (2)Keyword| Comment| Ref(s)(.KW)| (.CMT)| (REF)============+============+============NMR| 13C-NMR
| 1
NMR
|
| 1
1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
UV/VIS spectroscopy (1)Keyword| Ref(s)(.KW)| (REF)============+============
UV/VIS| 1
1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
Substance Label (1)Label| Ref(s)(.LB)| (REF)============+============
1| 1
1. AN 3007390: Journal: Damak et al., Tetrahedron Lett. (1974), 2141p.
Reaction:
Reaction ID:
Product AN (.PAN):
Product (.PRO):

6393128
1205685
13,13'-dihydroxy-[14,14']biibogaminyl18,18'-dicarboxylic acid dimethyl ester
1

Reference Count:

Reaction Details:
Reaction RID:
6393128.1
Reaction Classification (.CL): Preparation (half reaction)
Reference(s):3007390: Journal: Damak et al.,Tetrahedron Lett. (1974), 2141p.

4. Display of all properties summarised in a category
All of the properties in a particular category of properties can be displayed by using the display formats
below:
Kind of Property

Description

ExamplePHYS

All physical properties

D PHYSSTATE

All state of aggregation properties

D STATEFURTHERAll further properties

D FURTHER

MULTI

All multicomponent properties

D MULTISPEC

All spectroscopy properties

D SPECREAXYSFILESUB User Guide | 6

Overview of Properties
Content
The selection of relevant data for the database is very diverse. Single and multicomponent systems are
considered. The 110 properties available can be classified into five categories:
 Physical properties (e.g., melting point, boiling point) State of aggregation (e.g., crystal data) Spectroscopy (e.g., NMR, IR) Multicomponent Systems (e.g., electrical data, liquid/liquid systems)
 Further properties (e.g., isolation from natural product, chemical derivative)
Please note: FURTHER INFORMATION FINFO, FINFO1-3 are a collection pool for rarely examined
properties, not to be confused with category FURTHER PROPERTIES. The numbers in the names are fortechnical reasons.

Handling property data with helpful search fields
Summary
Search for a specific property with
/FA.P Field Availability for properties (see example 1 and 3)
Search for keyword(s) with/KW
Keywords of all property fields (see example 2)
Several search and display fields were generated to enhance user-friendliness in dealing with property
information:
1. Field Availability for Properties (/FA.P)
Indicated in /FA.P are all search/display fields with names and codes. The FA list shows all properties
and corresponding occurrences for the given compound. The use of /FA.P is advisable if only records
with information for a special property are desired from a hit record set.
Example 1:
Search for cinnamic acid alkyl esters with information on melting points (closed substructure search).
Uploading structure file: cinnamic ester

Node Attributes
Ring Nodes : 1 2

3

4

5

6

REAXYSFILESUB User Guide | 7

Chain Nodes : 7 8 9 10 11 13
Bond Attributes
Ring Bonds : 1-2 2-3 3-4 4-5 5-6 6-1
Chain Bonds : 5-7 7-8 8-9 9-10 10-11 11-12 13-9
Exact Bonds : 5-7 7-8 8-9Normalized Bonds : 1-2 2-3 3-4 4-5 5-6 6-1
Exact/Normalized Bonds : 9-10 10-11 11-12 13-9
Markush Attributes
Match Level (ATOM) : 1 2 3 4 5 6Match Level (CLASS) : 7 8 9 10 11 12 13
Element Count Level (LIMITED) : 1 2 3 4 5 6 7 8
L1

9

10

11

12

13

STRUCTURE UPLOADED=> s l1 css ful
FULL SEARCH INITIATED 05:33:10 FILE 'REAXYSFILESU'
FULL SCREEN SEARCH COMPLETED 0 TO ITERATE
0.0% PROCESSED
49510784 ITERATIONSSEARCH TIME: 00.01.44
L2

187 ANSWERS

187 SEA CSS FUL L1=> s l2 and mp/fa.p

L37695407 MP/FA.P
18 L2 AND MP/FA.P=> d
L3
ANSWER 1 OF 18 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
AN
49531772
REAXYSFILESUMF
C37 H64 O2
CMF
C37 H64 O2
LSF
C37H64O2
INCHI WXOZRCXXCCYWOK-UHFFFAOYSA-N
MW
540.914MARKREF.CNT 0REC
1EDEntered STN: 20 Mar 2023
Last updated on STN: 19 Jan 2024

Melting Point (1)Value| Location| Ref(s)(MP)| (.LO)| (REF)(Cel)||============+======================+============
69 - 71| supporting informati | 1| on|
1. AN 123575571: Journal: Dawurung, Christiana J. et al., Molecules (2023)
Vol. 28, No.2 arn.673

REAXYSFILESUB User Guide | 8

2. Keywords (/KW)
In the /KW search field all keywords of the different properties are concentrated. They support searching fora property without knowing the correct property field.
Example 2:
Search for europium - iron compounds with superconductivity information.
=> s (eu and fe)/els and superconductivity/kw

L143809 EU/ELS
353411 FE/ELS
21029 SUPERCONDUCTIVITY/KW
21 (EU AND FE)/ELS AND SUPERCONDUCTIVITY/KW=> d
L1
ANSWER 1 OF 21 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
AN
57000469
REAXYSFILESU
MF
As3 Eu Fe4 P Rb
CMF
As3 Eu Fe4 P Rb
LSF
RbEuFe4As3.25P0.75
INCHI RYUPIUPCLBCDSR-UHFFFAOYSA-N
MW
727.541MARKREF.CNT 0REC
1EDEntered STN: 14 Dec 2023
Last updated on STN: 19 Jan 2024
Substance image not available
Electrical Data (2)Keyword(.KW)| Crit. Temp. | Ref(s)| (.CRIT)| (REF)| (Cel)|======================+=============+============
Superconductivity| -238.78| 1
Superconductive tran || 1sition temperature||
1. AN 130126585: Journal: Usman, Mohammad et al., Chem. Mater. (2023) Vol.
35, No.20, pp. 8494 - 8501

REAXYSFILESUB User Guide | 9

3. Properties (/FA.P)
Example 3:
Search for natural ingredients with spectroscopic information.
All Boolean operators may be used depending on desired precision.
Further option for display: D SPEC shows all available spectroscopic data.
Please note: SET LINE 150 for better readability of property tables.
=> SET LINE 150=> s inp/fa.p and (ms and nmr and ir and uvs)/fa.p

L3316789 INP/FA.P
12305613 MS/FA.P
14956017 NMR/FA.P
6564641 IR/FA.P
1815392 UVS/FA.P
88871 INP/FA.P AND (MS AND NMR AND IR AND UVS)/FA.P=> d
L3
ANSWER 1 OF 88871 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
AN
57424697
REAXYSFILESU
CN
euphylonane GMF
C35 H44 O9
CMF
C35 H44 O9
LSF
C35H44O9INCHI UMEABDUVKKGNCL-ILXSNTAKSA-N
MW
608.729MARKREF.CNT 0REC
1EDEntered STN: 1 Feb 2024
Last updated on STN: 1 Feb 2024
Substance image not available
IR spectroscopy (1)Keyword| Solvent| Location| Ref(s)(.KW)| (.SOL)| (.LO)| (REF)=================+===================+======================+============
Bands; Spectrum | neat (no solvent) | supporting informati | 1|| on|
1. AN 130962458: Journal: Wu, Shu-Qi et al., J. Nat. Prod. (2023)
Mass Spectrometry (1)Keyword| Location| Ref(s)(.KW)| (.LO)| (REF)======================+======================+============
high resolution mass | supporting informati | 1
spectrometry (HRMS) | on|
; electrospray ionis ||ation (ESI); time-of ||-flight mass spectra ||(TOFMS); spectrum||
1. AN 130962458: Journal: Wu, Shu-Qi et al., J. Nat. Prod. (2023)
NMR spectroscopy (7)Keyword| Nucleus| Solvent| Location| Ref(s)REAXYSFILESUB User Guide | 10

(.KW)| (.NUC)| (.SOL)| (.LO)| (REF)======================+============+===============+======================+========
Chemical shifts; Spe | 1H
| chloroform-d1 | supporting informati | 1
ctrum
|
|
| on
|
COSY (Correlation Sp | 1H; 1H| chloroform-d1 | supporting informati | 1
ectroscopy); Spectru |
|
| on
|
m
|
|
|
|
NOESY (Nuclear Overh | 1H; 1H| chloroform-d1 | supporting informati | 1
auser Enhanced Spect ||| on|roscopy); Spectrum||||
HSQC (Heteronuclear | 1H; 13C| chloroform-d1 | supporting informati | 1
Single Quantum Coher ||| on|ence); Spectrum||||
HMBC (Heteronuclear | 1H; 13C| chloroform-d1 | supporting informati | 1
Multiple Bond Cohere ||| on|nce); Spectrum||||
Chemical shifts; Spe | 13C| chloroform-d1 | supporting informati | 1
ctrum
|
|
| on
|
DEPT (Distorsionless | 13C| chloroform-d1 | supporting informati | 1
Enhancement by Pola ||| on|risation Transfer); ||||Spectrum||||
1. AN 130962458: Journal: Wu, Shu-Qi et al., J. Nat. Prod. (2023)
UV/VIS spectroscopy (1)Solvent| Ref(s)(.SOL)| (REF)==============+============
acetonitrile | 1
1. AN 130962458: Journal: Wu, Shu-Qi et al., J. Nat. Prod. (2023)
Isolation from Natural Product (1)Value| Ref(s)(INP)| (REF)(--)|======================+============
whole plants of Euph | 1
orbia hylonoma|
1. AN 130962458: Journal: Wu, Shu-Qi et al., J. Nat. Prod. (2023)

REAXYSFILESUB User Guide | 11

Overview of Reactions
Summary
Finding reactions for a substance – combine, e.g., a structure search with field availability
and use QRD for display (see example 7) => S L# and RX.ID/FA.RX
Find preparations of a substance (see example 5) => S L# AND PREPARATION/RX.CL
Use of paragraph proximity (example 4) e.g., to search two substances in one reaction
Reaction data are clearly separated in two parts, reaction identification data and reaction details (same ID
with added counter), as shown in the example below (chemical names are shortened).
Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:30015584
14292834; 7703552
4-bromo-2-chloro-1-[(1methylethyl)oxy]benzene;bis(pinacol)diborane
21007747
2-{3-chloro-4-[(1-methylethyl)oxy]phenyl}4,4,5,5-tetramethyl-1,3,2-dioxaborolane
7

Reaction Details:
Reaction RID:
30015584.1
Reaction Classification (.CL): Preparation
Product AN (.PRAN)
21007747
Reactant AN (.RCAN):
13182466; 4267587
Solvent AN (.SOLAN):
605365
Product:
2-{3-chloro-4-[(1-methylethyl)oxy]phenyl}4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Reagent:
dichloro(1,1'bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate
Solvent:
N,N-dimethyl-formamide
Temperature:
80 CelYield:
11.8 gReference(s):35460124: Patent, US 20130012491 A1
Reaction RID:
30015584.2
Reaction Classification (.CL): Preparation
Reactant AN (.RCAN):
3595449
Solvent AN (.SOLAN):
605365
Catalyst AN (.CAAN):
13182466
Catalyst:
dichloro(1,1'bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2
Reagent:
potassium acetate
Solvent:
N,N-dimethyl-formamide
Temperature:
20 - 80 Cel
Reference(s):20010910: Patent, WO 2011113309 A1

All reactions possessing identical reaction identification data, which means reactions with the same
reactants and products, are combined under one Reaction ID. Particular facts of a distinct way to carry out
a reaction are given in the reaction details.
Reaction details provide explicit information about reaction conditions. If quoted in the literature, further
information such as yield, reagent, catalyst, solvent, time, temperature and reaction type are indexed.

REAXYSFILESUB User Guide | 12

Depending on the aim of investigation, reaction details are classified, e.g., as preparation or chemical
behaviour in the reaction classification field (/RX.CL). A reaction is ranked as “preparation” if theinvestigation focused on the preparative methods. Chemical behavior is assigned, e.g., to data
concentrating on thermodynamic or kinetic studies of a reaction. “Multistage” reactions are a special type of
preparations where the structures of intermediates are unknown.
=> e a/rx.cl**** START OF FIELD ****
E3
0 --> A/RX.CL
E41171799
CHEMICAL BEHAVIOUR/RX.CL
E5172025MARKUSH REACTION/RX.CL
E610709632
MULTI-STEP REACTION/RX.CL
E723762931
PREPARATION/RX.CL
E85172426
PREPARATION (HALF REACTION)/RX.CL**** END OF FIELD ****REAXYSFILESUB User Guide | 13

Reactions - good to know
Please note: The paragraph operator (P) is used to specify that two terms must be in the same information
unit, in this case in the same Reaction Identification data.
Example 4:
Combined search for preparation and reactant
S

1000/RX.PAN (P) 6831972/RX.RAN

To specify that, e.g., “preparation” as a classification occurs in the same reaction document, use (P)proximity.
Available Search Fields:
Search Field CodeLong Name

How to Use

RX.ID

Reaction document

RX.ID/FA.RX

PAN

Product Accession Number/RX.PANRAN

Reactant Accession Number/RX.RANCLClassification/RX.CLAAN

All Accession Numbers in reaction document/RX.AAN

PRO, RCT

Chemical names or molecular formulas of products,
reactants

Please use EXPAND!

REAXYSFILESUB User Guide | 14

Example 5:
Search for preparations of substances with condyfolan substructure.
Uploading structure file: condyfolan

Node Attributes
Ring Nodes : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
Bond Attributes
Ring Bonds : 1-15 2-3 3-18 4-5 4-9 5-6 5-7 6-8 6-18 7-2 8-9 8-10
9-17 10-1 10-13 11-8 11-12 12-13 13-14 14-16 15-16 15-17
Normalized Bonds : 2-3 3-18 5-6 5-7 6-18 7-2
Exact/Normalized Bonds : 1-15 4-5 4-9 6-8 8-9 8-10 9-17 10-1 10-13
11-8 11-12 12-13 13-14 14-16 15-16 15-17
Markush Attributes
Match Level (ATOM) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
18
Element Count Level (LIMITED) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14
15 16 17 18
L1

STRUCTURE UPLOADED=> s l1 ful
FULL SEARCH INITIATED 02:29:09 FILE 'REAXYSFILESU'
FULL SCREEN SEARCH COMPLETED 0 TO ITERATE
0.0% PROCESSED
49605936 ITERATIONS
3664 ANSWERS
SEARCH TIME: 00.01.27
L23664 SEA SSS FUL L1=> s l2 and preparation/rx.cl
L323789332 PREPARATION/RX.CL1413 L2 AND PREPARATION/RX.CL

=> d
L3
AN
MF

ANSWER 1 OF 1413 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
57408373
REAXYSFILESU
C25 H31 N2 O5 P

REAXYSFILESUB User Guide | 15

CMF
C25 H31 N2 O5 PLSF
C25H31N2O5P
INCHI IPEGNYNLMRQRQS-XPJHAGJWSA-N
MW
470.505
MARKREF.CNT 0REC
1EDEntered STN: 1 Feb 2024
Last updated on STN: 1 Feb 2024

Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:65760958
5412178; 605759
2-iodostrychnine; phosphonic acid diethyl
ester57408373
C25H31N2O5P
1Reaction Details:
Reaction RID:
65760958.1
Reaction Classification (.CL): Preparation
Product AN (.PRAN)
57408373
Reactant AN (.RCAN):
105690; 16475472; 23015538; 3602276;
57408372; 7085968; 8128145
Solvent AN (.SOLAN):3587155; 506104
Product:
C25H31N2O5P
Reagent:
2,6-dimethylpyridine;…
Solvent:
water; ethyl acetate
Temperature:
45 CelYield:
65 percent
Reference(s):130002965: Journal: Navratil, Rafael et al.,Green Chem. (2023) Vol. 25, No.23, pp. 9779
- 9794REAXYSFILESUB User Guide | 16

Example 6:
Search for AN 55280523 (anhydropereirine) in all reaction fields with Accession Numbers.

=> s 55280523/rx.aan
L5

14 55280523/RX.AAN

Required Accession Number is found in different fields of the reaction document(two selected examples):Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:…
Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:64122497
55280574
C24H19N3O6S
55280523(-)-anhydropereirine
164122148
55280523(-)-anhydropereirine
27897521(-)-19,20-dihydrovalparicine
1

REAXYSFILESUB User Guide | 17

Example 7:
Search for ergoline derivatives (closed substructure search) with reaction information.
Uploading structure file: ergoline

Node Attributes
Ring Nodes : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Bond Attributes
Ring Bonds : 1-2 1-6 1-9 2-3 2-4 3-7 3-12 4-5 4-10 5-11 6-10 7-8 7-13 8-9
8-16 11-12 13-14 14-15 15-16
Normalized Bonds : 2-3 2-4 3-12 4-5 5-11 11-12
Exact/Normalized Bonds : 1-2 1-6 1-9 3-7 4-10 6-10 7-8 7-13 8-9 8-16 13-14
14-15 15-16
Markush Attributes
Match Level (ATOM) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Element Count Level (LIMITED) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
L8

STRUCTURE UPLOADED=> s l8 css ful
FULL SEARCH INITIATED 02:57:06 FILE 'REAXYSFILESU'
FULL SCREEN SEARCH COMPLETED 0 TO ITERATE
0.0% PROCESSED
49605936 ITERATIONSSEARCH TIME: 00.00.46
L9

10 ANSWERS

10 SEA CSS FUL L8=> s l9 and rx.id/fa.rx
L1028414331 RX.ID/FA.RX
2 L9 AND RX.ID/FA.RX=> d 1-2
L10
ANSWER 1 OF 2 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
AN
13328795
REAXYSFILESU
CN
ergoline maleate
MF
C4 H4 O4 . C14 H16 N2
CMF
C4 H4 O4; C14 H16 N2LSF
C4H4O4*C14H16N2
INCHI UHLMNQPSHNOIPZ-DNOYJIHHSA-N
AINCHI UHLMNQPSHNOIPZ-DOLCSHREDO

REAXYSFILESUB User Guide | 18

MW
328.368
MARKREF.CNT 0REC
2EDEntered STN: 15 Jul 2020
Last updated on STN: 19 Jan 2024

Reaction:
Reaction ID:
Product AN (.PAN):
Product (.PRO):
Reference Count:25325835
13328795
ergoline maleate
2

Reaction Details:
Reaction RID:
25325835.1
Reaction Classification (.CL): Preparation (half reaction)
Reference(s):32797: Patent, US 4197299 A
Reaction RID:
25325835.2
Reaction Classification (.CL): Preparation (half reaction)
Reference(s):35474: Patent, US 4229450 A
L10
AN
CN

ANSWER 2 OF 2 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
17738
REAXYSFILESU(i)rac-ergoline; (i)rac-Ergolin;(6aS,10aS)-4,6,6a,7,8,9,10,10a-Octahydro-indolo[4,3-fg]quinolineSDheterocyclicMF
C14 H16 N2
CMF
C14 H16 N2
LSF
C14H16N2
INCHI RHGUXDUPXYFCTE-GWCFXTLKSA-N
AINCHI RHGUXDUPXYFCTE-GWCFXTLKBK
MW212.294
MARKREF.CNT 0REC
2EDEntered STN: 14 Jul 2020
Last updated on STN: 19 Jan 2024

REAXYSFILESUB User Guide | 19

Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:

22298256
254518
7-nitro-benzo[<i>f]quinoline…
17738<i>rac-ergoline
1

Reaction Details:
Reaction RID:
22298256.1
Reaction Classification (.CL): Multi-step reaction
Reactant AN (.RCAN):
11342940; 3647881; 4933679
Reagent:
sodium hydroxide; sodium; iron(II)sulfateReference(s):705489: Journal: Jacobs et al., J.
Biol.Chem. (1937) Vol. 120, 141,150p.
Reaction:
Reaction ID:
263473
Reactant AN (.RAN):
183432; 969148
Reactant (.RCT):
4<i>H-indolo[4,3-<i>fg]quinolin-5one; butan-1-ol
Product AN (.PAN):
17738; 20981
Product (.PRO):<i>rac-ergoline;(7-amino-1,2,3,4,4a,5,6,10boctahydro-benzo[<i>f]quinolin-6-yl)methanol
Reference Count:
1
Reaction Details:
Reaction RID:
263473.1
Reaction Classification (.CL): Preparation
Reactant AN (.RCAN):
3647881
Reagent:
sodiumReference(s):705489: Journal: Jacobs et al., J.
Biol. Chem. (1937) Vol. 120,
141,150p.

REAXYSFILESUB User Guide | 20

Example 8:
Search for spirostane substructures that are listed as a product in reaction documents.
Use ANALYSE (for up to 50,000 accession numbers) and combine with /RX.PAN to restrict to reaction
product.
Uploading structure file: spirostane

Node Attributes
Ring Nodes : 1 2 3 4 5 6 7 8 9 10 12 13 14 15 17 18 19 20 21 22 23 24
25 28 29
Chain Nodes : 11 16 26 27
Bond Attributes
Ring Bonds : 1-10 1-24 2-3 2-24 3-4 3-21 4-5 4-6 5-1 5-7 7-8 8-9 9-10 9-12
10-14 12-13 12-15 13-14 13-20 15-17 17-18 17-20 17-29 18-19 19-25 21-22 22-23
23-6 25-28 28-29
Chain Bonds : 4-27 9-11 15-16 25-26
Exact Bonds : 4-27 9-11 15-16 25-26
Exact/Normalized Bonds : 1-10 1-24 2-3 2-24 3-4 3-21 4-5 4-6 5-1 5-7 7-8 8-9
9-10 9-12 10-14 12-13 12-15 13-14 13-20 15-17 17-18 17-20 17-29 18-19 19-25
21-22 22-23 23-6 25-28 28-29
Markush Attributes
Match Level (ATOM) : 1 2 3 4 5 6 7 8 9 10 12 13 14 15 17 18 19 20 21 22
23 24 25 28 29
Match Level (CLASS) : 11 16 26 27
Element Count Level (LIMITED) : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
18 19 20 21 22 23 24 25 26 27 28 29
L1

STRUCTURE UPLOADED=> s l1 ful
FULL SEARCH INITIATED 04:34:39 FILE 'REAXYSFILESU'
FULL SCREEN SEARCH COMPLETED 0 TO ITERATE
0.0% PROCESSED
49918784 ITERATIONSSEARCH TIME: 00.00.31
L25765 ANSWERS

5765 SEA SSS FUL L1=> ana l2 1L3

ANALYZE L2 1- AN :5765 TERMSREAXYSFILESUB User Guide | 21

=> s l3/rx.pan
L54329 L3/RX.PAN=> d 4302
L5ANSWER 4302 OF 4329 REAXYSFILESU COPYRIGHT 2024 ELSEVIER INC. on STN.
AN
45102
REAXYSFILESU
RN
547-01-3
CN
tokorogeninSDheterocyclicMF
C27 H44 O5
CMF
C27 H44 O5
LSF
C27H44O5INCHI SRTGQBIWSBCVSM-RXWDRLOESA-N
AINCHI SRTGQBIWSBCVSM-RXWDRLOEBC
MW
448.643MARKREF.CNT 0
REC
12
ED
Entered STN: 15 Jul 2020
Last updated on STN: 19 Jan 2024
Structure image
Reaction:
Reaction ID:
Reactant AN (.RAN):
Reactant (.RCT):
Product AN (.PAN):
Product (.PRO):
Reference Count:5180294
8307197
arundinoside A
45102
tokorogenin
1

Reaction Details:
Reaction RID:
5180294.1
Reaction Classification (.CL): Preparation
Reactant AN (.RCAN):
1098214
Reagent:hydrogenchloride
Time:
6 s
Reference(s):6172139: Journal: Tandon, Mamta et al., J.
IndianChem. Soc. (1997) Vol. 74,
No.1, pp. 56 – 58

REAXYSFILESUB User Guide | 22

Property Glossary(Properties in Alphabetical Order)
Acoustic Properties (SOUND)This field contains information about: Velocity of sound Sound absorption
 Acoustic relaxation
 Ultrasonic properties
 Ultrasonic velocity
 Hypersonic velocity
 Ultrasonic absorption
 Hypersonic absorption
Adsorption (ADSM)
This field describes a multi-component system.
The field Adsorption Description (/ADSM) contains keywords from the following list of controlled terms:
 Adsorption
 Adsorption isotherm Chemisorption
 Enthalpy of adsorption
 Further physical properties of the adsorbed molecule Desorption
 Adsorption and desorption isotherms
 Rate of adsorption
 Desorption isotherm(s) Rate of desorption
Association (ASSM)
This field describes a multi-component system.
The field Association Description (/ASSM) contains keywords from the following list of controlled terms:
 Association with compound Stability constant Enthalpy of association
 Dipole moment of the complex
 Spectrum of the complex
 Further physical properties of the complex
 Exciplex formation
 IR spectrum of the complex
 NMR spectrum of the complex
 UV/VIS spectrum of the complex
Autoignition (AIT)The autoignition temperature or self-ignition temperature of a substance is the lowest temperature at which the substancespontaneously ignites in a normal atmosphere without an external source of ignition, such as a flame or a spark. This is thetemperature required to supply the activation energy needed for combustion. Also known as the spontaneous ignition
temperature, minimum ignition temperature, ignition temperature, and the kindling point.
Azeotropes (AZE)
This field describes a multi-component system.
An azeotrope is a multi-component solution in which the composition of liquid and vapor phases are equal; therefore, there
is no change in composition upon boiling.
The Azeotrope field contains the azeotrope of the title compound with another substance.

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Boiling Point (BP)The boiling point is the temperature at which the vapor pressure of a liquid equals the external pressure. The normal
boiling point is the temperature at which the vapor pressure equals the normal atmospheric pressure.
Boundary Surface Phenomena (BSPM)
This field describes a multi-component system.
The field Boundary Surface Phenomena Description (BSPM) contains keywords from the following list of controlled terms:
 Surface tension
 Surface potential
 Surface moment
 Pressure-surface isotherm
 Spreading pressure Interfacial tension
 Contact angle with compound Boundary surface phenomena
 Micellar weight Further surface properties
Bulk Viscosity (BV)
Bulk viscosity is the force per unit area required to maintain unit difference of velocity between two layers 1 cm apart. The
values are given at the measurement temperatures and can be found in the associated parameter field code /BV.T.
Circular Dichroism (CDIC)
Optically active compounds absorb left and right polarized light unequally. When linearly polarized incident light passing
through a substance becomes elliptically polarized the phenomenon is known as circular dichroism. The wavelength range
over which this phenomenon has been measured is stored in the CDIC field.
Complex Phase Equilibria (CPEM)
This field contains information about: Solid-vapor phase equilibrium Liquid-solid-vapor phase diagram Liquid-solid-vapor phase equilibrium Triple point
 Quadruple point Phase equilibrium
Compressibility (CMP)
This field contains information about: Adiabatic compressibility
 Isothermal compressibility
Conformation (CNF)
This field contains information about: Energy barrier Energy difference between conformers
 Equilibrium constant Equilibrium data
 Kinetics
Critical Density (CRD)
The Critical Density field contains the numerical value for the density of a substance measured at its critical temperatureand pressure.

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Critical Micelle Concentration (CMC)
This field describes a multi-component system.
The critical micelle concentration is the concentration at which micelles begin to form in a system comprising solvent(s),surfactant(s), possibly other solutes and a defined physical environment. You can search for the associated temperatureand solvent information in the parameter fields /CMC.T and /CMC.SOL.
Crystal Phase Transition Point (CPTP)
The Crystal Phase Transition Point is the temperature at which two crystal phases (triclinic, monoclinic, rhombic, cubic,
tetragonal, hexagonal) are in equilibrium. The Crystal Phase Transition Point field contains the temperature at which two
crystal phases are in the equilibrium for substances. The Crystal Phase Transition Point is a numeric search field. It is
range searchable.
Critical Pressure (CRP)
The critical pressure is the minimum pressure required for liquefying a gas at its critical temperature. The Critical Pressure
field contains the value of the critical pressure for the substance.
Critical Temperature (CRT)The critical temperature is the temperature above which a gas cannot be liquefied by pressure. The Critical Temperaturefield contains the values of the critical temperature for the substance.
Critical Volume (CRV)The Critical Volume field contains values for the molar volumes of substances measured at their critical pressures andcritical temperatures
Cross-Section (XS)This field contains information about: Photoionization cross-section
 Electron ionization cross-section
 Proton ionization cross-section
 Ionization cross-section
 Collision cross-section
Crystal Phase (CRYPH)
This field contains information about: Rate of crystallization
 Polymorphism Rate of transition
 Crystal habit
 Crystal growth Crystal morphology
 Crystal structure determination (crystal lattice parameters)
 Interplanar spacing Association in the solid state Solid state structure properties Melting pressure Freezing point Glass transition temperature Phase diagram Long spacing
 Reorientation in the solid state Spin polarization
 Nuclear spin conversion
 Structure of the solid Dimensions of the unit cell

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Crystal Property Description (CPD)
The Crystal Property Description field contains terms that give a qualitative description of the outward appearance of
crystalline materials such as the color of the crystal and its shape.
Crystal Space Group (CSG)
The Space Group field contains information on the different crystal space groups using the relevant terms.
Crystal System (CSYS)
The Crystal System field contains information on the seven crystal classes: cubic, hexagonal, trigonal, tetragonal,
monoclinic, triclinic and rhombic. You can search in the Crystal System field using the class name of the crystal system ofinterest.
Decomposition Point (DP)The decomposition point is the temperature at which a substance undergoes thermal decomposition at atmosphericpressure.
Density of the Liquid (DEN)
Density is defined as mass per unit volume at a particular temperature and pressure. The Density field contains values forthe crystal density at 1 atm or below and liquid density at 1 atm when below normal boiling point, at saturation pressure atand above normal boiling point. Because the density varies with the temperature, you can search for the associatedmeasurement temperature and reference temperature in the parameter fields /DEN.T and /DEN.RT.
Chemical Derivative (CDER)
Characterization derivatives and addition compounds (salts, complexes, adducts, associations, clathrates) are recorded as
individual compounds with all their data. In other cases, the Derivative field CDER contains chemical names and additional
information about derivatives of the cited substance (e.g., salt names, salt molecular formulae, and melting point ofderivatives). The Accession Number of the derivative can be found in the parameter field /CDER.AN.
Examples for substances used for characterization:
 Picrates
 Phenylhydrazones
 Semicarbazones
 Acetyl derivatives
 Benzoyl derivatives
 Oximes
Dielectric Constant (DIC)
The dielectric constant is the ratio of the capacity of a condenser with that substance as the dielectric medium to thecapacity of the same condenser in a vacuum. The values of the constant are given at specified temperatures andfrequencies. You can search for the associated frequency and temperature in the parameter fields /DIC.F and /DIC.T.
Static Dielectric Constant (SDIC)
For a given substance the static dielectric constant is the ratio of the capacity of a condenser with that substance as thedielectric medium to the capacity of the same condenser with a vacuum as the dielectric medium. The dielectric constant isa function of temperature and frequency at which the alternating electric field varies.
The static dielectric constant is the dielectric constant at frequencies low enough that the equilibrium is maintained as theelectric field varies. The values of the constant are given at specified temperatures. You can search for the associatedtemperature in the parameter fields /SDIC.T.
Electrical Moment (EM)This field contains information about: Bond moment Dipole moment Quadrupole moment Hexadecapole moment
 Octopole moment

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Dissociation Exponent (DE)The dissociation exponent is defined as the logarithm (base 10) of the reciprocal of the equilibrium constant. The
Dissociation Exponent field contains the values for the dissociation exponents (pKa for acids, pKb for bases). You cansearch for the associated information about dissociation group, temperature, solvent, method and type using the parameterfield codes /DE.GRP, /DE.T, /DE.SOL, /DE.MET and /DE.TYP.
Dynamic Viscosity (DV)Dynamic viscosity is the ratio of the shearing stress to the rate of shear. The Dynamic Viscosity field contains the values
for the dynamic viscosity of substances given at specified temperatures. You can search for this associated information
using the parameter field code DV.T.
Electrical data (ELE)This field contains information about: Angle of dielectric loss
 Critical frequency (or wavelength)
 Dielectric anisotropy
 Dielectric increment
 Dielectric loss
 Dielectric relaxation time Dielectric saturation
 Relaxation frequency
 Cole-Cole diagram Piezoelectricity
 Thermoelectricity
 Photoelectricity (Becquerel effect) Electrical conductivity
 Photoconductivity
 Dielectric strength Electrical properties
 Photovoltaic effectElectrical Data (EDM)
This field describes a multi-component system.
The information stored in this field corresponds to the information stored in the field ELE.
Electrical Polarizability (ELP)This fields contains information about the following topics: Atom polarization
 Electron polarization
 Hyperpolarizability
 Molar polarization
 Optical anisotropy
 Polarizability
Electrochemical Behavior (ELCB)
This topic contains information about: Autoprotolysis
 Enthalpy of dissociation (electrolytic) / protonation
 Kinetics of dissociation (electrolytic) / protonation
 Enthalpy of neutralization
 Proton affinity
 Electrolytic dissociation / protonation equilibrium Thermodynamic parameters for autoprotolysis
 Thermodynamic parameters for dissociation / protonation

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Volume change on dissociation
Enthalpy of deprotonation
Acidity
Basicity
Protonation
DeprotonationpK(R+)
pH of aqueous solutions
Stability constantElectrochemical properties
Polarography
Degree of dissociation

Electrochemical Data (ELCH)
The electrochemical cell potential field contains the values for cells using substances of the file as electrode material, as
electrolyte or as compound of the electrolyte. The electrochemical cell potential field is linked to the associatedtemperature. A pair of electrodes dipping into an ionic medium called electrolyte (solid, liquid or gas) and connected by an
external electric conductor constitutes an electrochemical cell.
Electrochemical Characteristics (POT)The field Electrochemical Characteristics Description (/POT) contains keywords from the following list of controlled terms:
 Cyclic voltammetry
 Oxidation potential
 Polarographic current/voltage curve Polarographic half-wave potential
 Redox potential
 Reduction potential
 Voltammetry
 Photo-electrochemical half-wave potential
Electrolytic Conductivity (ELYC)
The molar (specific) electrolytic conductivity is the reciprocal of the resistivity, per mole (gram) per unit volume of solution.
The equivalent electrolytic conductivity is the molar electrolytic conductivity per number of equivalents.
Electron Binding (CIP)
This field contains information about: Electron affinity
 Core IP
Energy Barriers (EBC)
The Energy Barriers field contains the values for the amount of energy required to convert one conformation of a molecule
to another where both conformations represent energy minima. Conformations are defined as spatial arrangements of theatoms in a molecule, which can be interconverted by rotation about a single bond. You can search for the associatedinformation about the bond type using the parameter field code /EBC.TYP.
Energy Data (ENEM)
This field describes a multi-component system.
The field Energy Data Description (/ENEM) contains keywords from the following list of controlled terms:
 Enthalpy of solution
 Enthalpy of mixing
 Enthalpy of dilution
 Enthalpy of evaporation
 Heat capacity of mixtures
 Enthalpy of mixtures
 Entropy of mixtures

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Excess thermochemical parameter
Partial molar enthalpy of mixing
Heat capacity Cp
Heat capacity Cv
Excess heat capacity Cp
Molar excess Gibbs free energy

Dissociation Energy (EDIS)
The dissociation energy is defined as the energy required to break a specific bond in one mol of a compound to produce
two fragments. You can search for the associated information about the bond type using the parameter field code
/EDIS.TYP.
Enthalpy of Combustion (HCOM)
The enthalpy of combustion is the change in enthalpy, which occurs when one mol of a compound reacts completely withan excess of oxygen at atmospheric pressure and at room temperature, the products being in their natural physical state
under these conditions. The values are given at specified temperatures and pressures. You can search for this associatedinformation using the parameter field codes /HCOM.T and /HCOM.P, respectively.
Enthalpy of Formation (HFOR)
The enthalpy of formation is the change in enthalpy, which occurs when one mol of the compound is formed from its
elements each being in its natural state at ordinary temperature and pressure. The values are given at specifictemperatures and pressures and can be found in the parameter field codes /HFOR.T and /HFOR.P, respectively.
Enthalpy of Fusion (HFUS)
The enthalpy of fusion is the change in enthalpy which occurs when one mol of a solid is converted to a liquid at a constantpressure.
Enthalpies of Other Phase Transitions (HPT)The energy required to convert a compound from one phase to another.
Enthalpy of Hydrogenation (HHDG)
Enthalpy of hydrogenation is defined as the change in enthalpy which occurs when one mol of an unsaturated compoundreacts with an excess of hydrogen to become fully saturated at atmospheric pressure and room temperature. The values
are given at specified temperatures. This field may be linked to associated chemical name or AN of the saturated
compound. You can search for this associated information using the parameter field codes /HHDG.AN, /HHDG.CN and/HHDG.T.
Enthalpy of Sublimation (HSB)
Sublimation is defined as the direct conversion of a solid into a gas at constant temperature and pressure. The enthalpy of
sublimation is the change in enthalpy which occurs when one mol of a substance sublimes at a specified temperature andpressure. The values for this field are given at the sublimation temperature.
Enthalpy of Vaporization (HVAP)The enthalpy of vaporization is the enthalpy change which occurs when one mol of a liquid is converted to a vapor at aconstant pressure. The values in this search field are cited at specified temperatures and pressures. You can search forthis associated information using the parameter field codes /HVP.T and /HVP.P. If a temperature range has been given in
the literature, the average value has been stored.
ESR Spectroscopy (ESR)
The field ESR Description (ESR) contains keywords from a list of controlled terms:
 Spectrum
 Signals
 ENDOR (electron-nuclear double resonance)
 g-factor
 ESR linewidth ESR second moment

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Electron spin-lattice relaxation time
Electron spin-spin relaxation time
1H-electron Overhauser effect
CIDEP (chemically induced dynamic electron polarization)
ELDOR (electron-electron double resonance)
ESR
ESR-hyperfine coupling constants
Triplet state ESR spectrum
Triplet state ESR
Triplet state ESR g-factor
Triplet state ESR hyperfine coupling constant(s)Triplet state ESR zero-field splitting parameter(s)Explosion Limits (EL)The explosive range is the range between the lowest explosive limit (LEL) and theupper explosive limit (UEL).
 The LEL is the lowest concentration of vapor in air which will burn or explode upon contact with a source ofignition. Below the LEL, the mixture is too lean (i.e. there is insufficient fuel).
 The UEL is the highest concentration of vapor in air which will burn or explode upon contact with a source ofignition. Above the UEL, the mixture is too rich to burn (i.e. there is insufficient oxygen).
The LEL and UEL are usually indicated by the percentage by volume of vapor in air.
Flash Point (FP)This is the lowest temperature of the liquid at which it gives off enough vapor to form an ignitable mixture of vapor and air
immediately above the liquid surface. A liquid is classified as flammable or combustible depending on its flash point. A
flammable liquid has a flash point below 37.8 C while a combustible liquid has a flash point greater than 37.8 C.
Phosphorescence Spectroscopy (PHOS)
The field Phosphorescence Description (PHOS) contains keywords from a list of controlled terms:
 Spectrum
 Maxima
 Phosphorescence lifetime
 Phosphorescence decay kinetics
 Phosphorescence quenching Degree of polarization of phosphorescence Excimer phosphorescence Delayed phosphorescence Triplet state energy
 Triplet state quantum yield Triplet state lifetime
 Triplet state decay kinetics
 Triplet state quenching Triplet state sublevel studies
 Energy transfer from triplet state Phosphorescence excitation spectrum
 Phosphorescence quantum yield Phosphorescence
Further Information (FINFO)This field contains references for rarely reported physical and chemical properties.
Examples are:
 Behavior as catalyst Behavior as inhibitor
 Colloid chemical behavior

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Ecological data
Health protection
Occurrence in nature
Polymerization
Reaction of compound surface
Reaction with substance classes
Solvation / hydration

Further Information FINFO, FINFO1-3 are a kind of collection pool for rarely examined properties, the added numbers arefor technical reasons (not to be confused with category FURTHER PROPERTIES).
Gas Phase (GP)This field contains information about:
 Fugacity
 Rotational correlation function of the gas Neutron scattering of the gas
 Association in the gas phase
Heat Capacity Cp (CP)The molar heat capacity at constant pressure is defined as the quantity of heat necessary to raise the temperature of 1 molof the substance 1 degree at constant pressure. The Values are given at specified temperatures. The Heat Capacity CP
field contains calorimetric determined values (see also Cp0). You can search for the associated information about thetemperature using the parameter field code /CP.T.
Heat Capacity Cp0 (CP0)The molar heat capacity CP0 is defined as the quantity of heat necessary to raise the temperature of 1 mol of the ideal gas
1 degree at constant pressure. The Heat Capacity CP0 field contains values for ideal gases obtained from statistical
thermodynamic calculations (see also CP). You can search for the associated information about the temperature using theparameter field code /CP0.T.
Heat Capacity Cv (CV)The molar heat capacity CV is defined as the quantity of heat necessary to raise the temperature of 1 mol of the substance1 degree at constant volume. You can search for the associated information about the temperature using the parameterfield code /CV.T.
Henry Constant (HNC)
This field describes a multi-component system.
The Henry constant is the ratio of the concentration of a chemical substance in air to the concentration in an aqueous
solution at equilibrium. It can be used as a qualitative measure about the volatility of the substance and its whereabouts innature. You can search for the value of the constant or its common logarithm. Information on the related temperature andsolvent is given in the parameter fields /HNC.T and /HNC.SOL.
IR Spectroscopy (IR)The field IR Description (IR) contains keywords from a list of controlled terms:
 Spectrum
 Bands
 Fine structure of IR bands
 Intensity of IR bands
 Polarization of IR bands
 Reflection spectrum
 Far IR spectrum
 Near IR spectrum
 Far IR bands
 Near IR bands
 Intensity of far IR bands

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Intensity of near IR bands
Intensity of rotational lines of IR bands
Linewidth of IR bands
Linewidth of rotational lines of IR bands
IR second moment
IR-radiofrequency double resonanceIR-microwave double resonanceVibrational relaxation
Vibrational energy transfer
Overtone spectrum
Anisotropy of IR bands
Fermi resonance
IRInteratomic Distances and Angles (IDA)
This field contains information about Electron distribution
 Interatomic distances and angles
Ionization Potential (IP)The ionization potential is defined as the energy per unit charge required to completely removing an electron from an atom
or molecule to an infinite distance. The Ionization Potential search field contains the energy values and measurement
methods. You can search for the associated information using the parameter field code /IP.MET.
Isoelectric Point (IEP)
The isoelectric point is defined as the pH value at which a substance in a solution is electrically neutral.
Isolation from Natural Product (INP)The Isolation from Natural Product field contains names of the source in nature (plant, fungus, animal, etc.) or an industrial
grade natural product from which compounds have been isolated. Sources are only recorded when a compound has been
isolated. The identification of well-known compounds by instrumental methods (e.g., GLC, TLC) as components of naturalor synthetic products is not recorded here (e.g., the identification of pentan-2-one in tobacco smoke or limonene in theethereal oils of a rare plant or saccharose as a component of a tree-bark extract). Terms do not belong to a controlled
vocabulary, specific names (e.g., the systematic name of the plant or animal) are used when they are available.
Kinematic Viscosity (KV)
Kinematic viscosity is a coefficient defined as the ratio of the dynamic viscosity of a fluid to its density. The values are
given at specified temperatures. These temperatures can be found in the associated parameter field code /KV.T.
Liquid Phase (LQPH)
This field contains information about: Rate of evaporation
 Supercoolability
 Structure of the liquid Radial distribution function
 Association in the liquid state Self-association in solution
 Relaxation time for reorientation
 Rotational correlation time Liquid-crystalline properties Rotational correlation function of the liquid Correlation function of the liquid
 Order parameter Liquid-crystalline transition temperatures

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Liquid/Liquid Systems (LLSM)
This field describes a multi-component system.
The field Liquid/Liquid Systems Description (/LLSM) contains keywords from the following list of controlled terms:
 Liquid/liquid phase diagram Solution equilibrium Critical solution temperature Temperature of separation
 Equilibrium of liquid phases
 Distribution between solvent 1 + 2
 Solubility diagram Critical mixing temperature(s) Critical demixing temperature(s)Liquid/Solid Systems (LSSM)
This field describes a multi-component system.
The field Liquid/Solid Systems Description (/LSSM) contains keywords from the following list of controlled terms:
 Liquid/solid phase diagram Melting diagram Solidification diagram Solidification points of mixtures
 Eutectic
 Liquid-solid phase equilibrium Melting points
 Glass transition temperature(s) Phase transition temperature(s)Liquid/Vapor Systems LVSM)
This field describes a multi-component system.
The field Liquid/Vapor Systems Description (/LVSM) contains keywords from the following list of controlled terms:
 Liquid/vapor phase diagram Liquid/vapor equilibrium Boiling point diagram Boiling points of mixtures
 Vapor pressure diagram for the mixture Partial pressures of the components
 Critical data for mixtures
 Activity coefficients of the components in the mixture Vapor pressure Tricritical point
 Critical temperature Critical pressure Critical density
 Critical volume
 Fugacities
Luminescence Spectroscopy (LUM)
The field Luminescence Description (LUM) contains keywords from a list of controlled terms:
 Emission spectrum in the infrared region
 Radioluminescence Sonoluminescence Triboluminescence Thermoluminescence Electroluminescence Lasing properties

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Luminescence lifetime
Luminescence quenching
Degree of depolarization of luminescence
Luminescence quantum yield
Luminescence
UV/VIS emission spectrum
UV/VIS emission
X-ray emission spectrum
X-ray emission cross-section
X-ray emission quantum yield
Luminescence spectrum

Magnetic Data (MAG)This field contains information about: Anisotropy of magnetic susceptibility
 Magnetic moment Magnetic properties Paramagnetism
 Volume susceptibility
 Rotational magnetic moment
Magnetic Susceptibility (MSUS)
Magnetic susceptibility is the ratio of magnetization to field strength.
Mass Spectrometry (MS)This field contains keywords from the following list of controlled terms:
 Spectrum
 Chemical ionization (CI) Collisional activation
 Electron impact (EI) Electrohydrodynamic ionization
 Fast atom bombardment (FAB) Field desorption
 Field ionization
 Fragmentation pattern High frequency spark Hydrogen and carbon scrambling Ion kinetic energy (spectrum) (IKE(S))
 Ion current profiles
 Laser desorption
 Metastable ions
 Mass ion kinetic energy (MIKE) Negative ion spectroscopy Negative secondary ions
 Positive secondary ions
 Charge exchange with rare gas ions
 Collision-induced dissociation
 Doubly charged ions
 Ion-cyclotron resonance Ion impact
 Negative chemical ionization
 Neutral impact
 Penning ionization
 Photoelectron-photoion coincidence

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Photoionization
Secondary ions
Charge exchange with negative ions
Neutral fragments
Surface ionization
Single ion monitoring (SIMS)
Liquid secondary ion mass spectrometry (LSIMS)
Neutralization-reionization mass spectrometry (NRMS)
Desorption chemical ionization (DCI)
Time-of-flight mass spectra (TOFMS)
Multiphoton ionization (MPI)
Resonance enhanced multiphoton ionization (REMPI)
Direct electron ionization (DEI)
Tandem mass spectrometry
Collisionally activated dissociation (CAD)
Appearance potentials
Charge exchange with positive ions

Mechanical and Physical Property (MECM)
This field describes a multi-component system.
The field Mechanical & Physical Properties Description (/MECM) contains keywords from the following list of controlledterms:
 Volume change on mixing Partial molal volume
 PVT Relationship Virial coefficients
 Adiabatic compressibility
 Isothermal compressibility
 Excess partial molal volume
 Apparent molal volume
 Apparent specific volume
 Second virial coefficient(s) of the equation of state Third virial coefficient(s) of the equation of state Fourth virial coefficient(s) of the equation of state Ultrasonic velocity
 Hypersonic velocity
 Ultrasonic absorption
 Hypersonic absorption
 Acoustic relaxation time
Mechanical Properties (MEC)
This field contains information about: Specific volume
 Volume change on melting
 PVT relationship Virial coefficients of the equation of state Internal pressure Elasticity constants
 Compressibility
 Viscosity Molar volume
 Second virial coefficient of the equation of state Third virial coefficient of the equation of state Fourth virial coefficient of the equation of state

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Melting Point (MP)The melting or freezing point of a pure substance is the temperature at which its crystals are in equilibrium with the liquid
phase at atmospheric temperature. You can search for the associated information about e.g., the solvent from which thematerial whose melting point is mentioned was crystallized using the parameter field code /MP.SOL.
Molecular Deformation (DFM)
This field contains information about: Fundamental vibrations
 Force constants
 Rotational constants
 Centrifugal distortion constant(s) Coriolis coupling constant(s)Mutarotation (MUT)
Mutarotation is a change in optical rotation that takes place with time in solutions prepared freshly from optically active
substances as a result of the reversible conversion of one isomeric form to another. The values are given at a specified
wavelength.
NMR Spectroscopy (NMR)
The NMR Spectrum parameter fields are present when the publication contained individual chemical shift values from the
NMR spectra for the substances. The field NMR Description (NMR) contains keywords from the following list of controlledterms:
 Spectrum
 Chemical shifts
 Dynamic NMR INDOR NMR with shift reagents
 Linewidth of NMR absorption
 NMR in liquid-crystal phase
 NOE Second moment of NMR absorption
 Spin-lattice relaxation time (T1)
 Spin-spin relaxation time (T2) 2D-NMR 3D-NMR Aromatic solvent induced shifts
 Radical contact shifts
 Double resonance Spin-rotation constant 1H-electron double resonance CIDNP
 NMR
 Spin-spin coupling constants
NQR Spectroscopy (NQR)
The field NQR Description (NQR) contains keywords from a list of controlled terms:
 Nuclear quadrupole resonance Nuclear quadrupole coupling constants
 Pure NQR
Optical Data (ODM)
This field describes a multi-component system.
It contains information such as Kerr constant and other optical data.

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Optical Rotatory Dispersion (ORD)
Optical rotatory dispersion is defined as the variation in optical rotation with the wavelength of light. The wavelength range
over which this phenomenon has been measured is stored in the ORD field.
Optical Rotatory Power (ORP)The optical rotatory power is the ability of a dissymmetric substance to refract and absorb right- and left-polarized light todifferent extents. This results in continuous rotation of the plane of polarization.
Optics (OPT)This field contains information about: Crystal refractive indices Natural birefringence Mechanical birefringence Magnetic birefringence (Cotton-Mouton effect) Electric birefringence (Kerr effect) Diffraction
 Reflection
 Rayleigh scattering Degree of depolarization of Rayleigh scattering Iso- & anisotropic components of Rayleigh scattering Plain curve Cotton Effect (abnormal curve) Magnetorotation
 Magnetic circular dichroism Thermochromism
 Photochromism
 Linear dichroism Mutarotation coefficient Optical properties
 Rayleigh-Brillouin scattering Verdet constant Flow birefringence
Other Spectroscopic Methods (OSM)
This field contains information about: Photoelectron spectrum
 ESCA Moessbauer effect Electronic state studies Electron impact spectrum
 Auger electron spectrum
 Multiple resonance studies
Other Thermochemical Data (OTHE)
This field contains information about: Cryoscopic constant Ebullioscopic constant Enthalpy
 Heat of combustion at constant volume
 Enthalpy of self-association
 Thermodynamic properties
 Heat capacity
 Entropy Heat capacity ratio Cp/Cv
 Gibbs free energy

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Partition octan-1-ol/water (POW)This field describes a multi-component system.
The partition coefficient constant Pow describes the equilibrium distribution of a substance between n-octanol and waterphases. The distribution coefficient is the quotient of two concentrations and is usually given in the form of the common
logarithm (log POW). You can search for both values POW and log POW. Information on the related temperature is givenin the parameter field POW.T.
Patent Specific Data (PSD)
This field contain information on prophetic substances, related Markush structures and location in patent.
Fluorescence Spectroscopy (FLUS)
The field Fluorescence Description (FLU) contains keywords from a list of controlled terms:
 Spectrum
 Maxima
 Fluorescence emission cross-section
 Fluorescence quantum yield Fluorescence lifetime
 Fluorescence decay kinetics
 Fluorescence self-quenching Fluorescence concentration quenching Fluorescence quenching Degree of polarization of fluorescence Excimer fluorescence Delayed fluorescence Intersystem crossing [singlet->triplet] Energy transfer from singlet state Fluorescence excitation spectrum
 Fluorescence intensity
 Fluorescence
Purification (PUR)
The Purification field contains words and phrases that describe the method of purification of a substance.
Comments on the purification of a compound are only accepted when the work, or a large section of it, contains unusual
purification methods for the compound in question. Natural occurrence and isolation from natural products are enteredunder /INP (Isolation from Natural Products). The resolution of racemates does not count as an independent preparation.
This is entered under the Description of the preparation of the antipodes (via the racemate) as a method of purification.
Quantum Chemical Calculations (QCC)
The quantum chemical calculations search field refers to quantum
chemical calculations performed for a substance. The calculated properties areavailable in this field together with a classification of the corresponding quantum
chemical method of calculation /QCC.MET.
Raman Spectroscopy (RAS)
The field Raman Description (RAS) contains keywords from a list of controlled terms:
 Spectrum
 Bands
 Degree of depolarization of Raman bands
 Hyper-Raman spectrum
 Linewidth of Raman bands
 Low frequency Raman bands
 Low frequency Raman spectrum
 Preresonance Raman spectrum
 Raman intensities

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Raman resonance effectRaman second moment
Rotational fine structure of Raman bands
Raman

Refractive Index (RI)
The refractive index is the ratio of the velocity of light in a vacuum to its velocity in the substance. The ratio of the sine of
the angle of incidence to the sine of the angle of refraction is the index of refraction of the second medium. The refractive
index varies with the wavelength of the incident light, temperature and pressure. The values are given at specified
temperature and wavelength.
Related Structure (RSTR)The Related Structure field contains the Accession Numbers (AN's) assigned to substances when a new investigation of
the cited compound yields different results, e.g., regarding stereochemistry. The entry contains information about theearlier literature reference and a note as to whether the constitution or configuration assigned to the title compound iswrong or doubtful.
Rotational Spectroscopy (ROT)The field Rotational Spectrum Description (ROT) contains keywords from a list of controlled terms:
 Microwave spectrum
 Rotational spectrum
 Intensity of microwave bands
 Stark effect Rotational-Raman spectrum
 Linewidth of microwave bands
 Intensity of rotational bands
 Linewidth of rotational bands
RX.RANThe RX.RAN reaction search field contains the reaction accession numbers (RAN).
RX.PANThe RX.PAN reaction search field contains the product accession numbers (PAN).
Self-Diffusion Coefficient (SDIF)
Self-diffusion is defined as the mutual diffusion caused by a concentration gradient (autodiffusion). The values are given at
specified temperatures. You can search for this associated information using the parameter field code /SDIF.T.
Solubility (SLB)
This field describes a multi-component system.
The solubility of one liquid or solid in another is the mass of a substance contained in a solution, which is in equilibriumwith an excess of the substance at a specified temperature. You can search for the associated information about thesaturation, the temperature, the solvent and the ratio of solvents using the parameter field codes /SLB.SAT, /SLB.T,/SLB.SOL and /SLB.RAT.
Solubility Product (SLBP)This field describes a multi-component system.
The solubility product is the product of the concentrations of the ions of a substance in a saturated solution of thesubstance at a specified temperature. You can search for the associated information about the temperature, the solvent
and the ratio of solvents using the parameter field codes /SLBP.T, /SLBP.SOL and /SLBP.RAT.
Solution Behavior (SOLM)
This field describes a multi-component system.
The field Solution Behavior Description (/SOLM) contains keywords from the following list of controlled terms:

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Dissolving capacity
Miscibility
Solubilizing
Mutual solubility
Rate of dissolution
Solubility [Bunsen absorption coefficient]
Solubility [Henry constant]Solubility [Ostwald absorption coefficient]

Sublimation (SP)The sublimation point is defined as the temperature at which the vapor pressure above a solid is equal to a specified
pressure.
Substance Label (LB)The Substance Label field describes the location in the patent where a corresponding reference to the substance being
searched for can be found.
Surface Tension (ST)Surface tension is the force per unit length required to create a new unit area of gas-liquid interface. You can search for
information about the associated temperature using the parameter field code /ST.T.
Thermal Expansion (TEC)
The thermal expansion coefficient is the ratio of the change inlength per unit length or change in volume per unit volume to the change oftemperature. The coefficient field is linked to the associated temperatureand to the kind of expansion.
Transition Point(s) of Liquid Modification (LPTP)
The temperature at which compounds undergo phase transition in the liquid phase is called the liquid phase transition
point. The LPTP field contains the temperature values for the substances.
Transport Data (TRAN)
This field contains information about: Thermal conductivity
 Rotational diffusion constant(s) Thermal diffusion
Transport Phenomena (TRAM)
This field describes a multi-component system.
The field Transport Phenomena Description (/TRAM) contains keywords from the following list of controlled terms:
 Viscosity Diffusion Thermal diffusion
 Dynamic viscosity
 Kinematic viscosity Bulk viscosity Diffusion coefficient Binary diffusion coefficient Interdiffusion Thermal diffusion factor
 Thermal diffusion (Soret coefficient) Diffusion thermo effect (Dufour effect)
 Thermal conductivity

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Triple Point (TP)The triple point is the point in a phase diagram where three phases of a substance exist at equilibrium and is fully definedby the temperature and pressure at that point. The Triple Point field contains the temperature values for the substances.
UV/VIS Spectroscopy (UVS)
The field UV Description (UVS) contains keywords from a list of controlled terms:
 Spectrum
 Absorption maxima
 Reflection spectrum
 Singlet-triplet band
 Solvatochromism
 Triplet-triplet band
 Vacuum-UV spectrum
 Absorption spectrum
 Absorption cross-section
 UV excited state absorption
 UV two-photon absorption
 Triplet-singlet absorption spectrum
 Opto-acoustic UV spectrum
 UV/VIS reflection maximum(a) X-ray absorption spectrum
 X-ray absorption cross-section
 Band anisotropy Oscillator strength UV/VIS
Vapor Pressure (VP)
The vapor pressure of a pure liquid or solid is the pressure of the vapor that is in equilibrium with it at a given temperature.
You can search for thebassociated temperature using the parameter field code /VP.T.

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